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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 188968-51-6, Emd 121974, Emd-121974, 2-[(2s,5r,8s,11s)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid, Emd-12192, Emd121974

Molecular Formula

C₂₇H₄₀N₈O₇

Molecular Weight

588.7 g/mol

InChI Key

AMLYAMJWYAIXIA-VWNVYAMZSA-N

FDA UNII

4EDF46E4GI

Cilengitide has been used in trials studying the treatment of Sarcoma, Gliomas, Lymphoma, Leukemia, and Lung Cancer, among others.

1 2D Structure

Cilengitide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2.1.2 InChI

InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1

2.1.3 InChI Key

AMLYAMJWYAIXIA-VWNVYAMZSA-N

2.1.4 Canonical SMILES

CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

2.1.5 Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

2.2 Other Identifiers

2.2.1 UNII

4EDF46E4GI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclic-arg-gly-asp-d-phe(n-methyl)val

2. Cyclo(arginyl-glycyl-formylaspartyl-n-methylvalyl)

3. Cyclo(rgdf-n(me)v)

4. Emd 121974

5. Emd121974

2.3.2 Depositor-Supplied Synonyms

1. 188968-51-6

2. Emd 121974

3. Emd-121974

4. 2-[(2s,5r,8s,11s)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic Acid

5. Emd-12192

6. Emd121974

7. Cyclo(l-arginylglycyl-l-alpha-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

8. 4edf46e4gi

9. Chembl429876

10. 2-((2s,5r,8s,11s)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic Acid

11. Cyclo(l-arginylglycyl-l-a-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

12. Cilengitide [usan:inn]

13. Unii-4edf46e4gi

14. Cyclo-(arg-gly-asp-dphe-nmeval)

15. Nsc-707544

16. C(rgdfmev)

17. Cyclic-arg-gly-asp-d-phe(n-methyl)val

18. Cilengitide [mi]

19. Cyclo(l-arginylglycyl-l-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

20. Cilengitide [inn]

21. Cilengitide (usan/inn)

22. Cilengitide [usan]

23. Cilengitide [mart.]

24. Cyclo(arginyl-glycyl-formylaspartyl-n-methylvalyl)

25. Schembl34082

26. Cilengitide [who-dd]

27. Gtpl6597

28. Dtxsid9044035

29. Chebi:177833

30. Ex-a1775

31. Zinc3952216

32. Cilengitide Trifluoroacetic Acid Salt

33. Bdbm50235980

34. Nsc774651

35. S6387

36. Akos024257893

37. Cs-1211

38. Cyclo(arg-gly-asp-d-phe-[n-me]val)

39. Db11890

40. Nsc-774651

41. Ncgc00386242-02

42. Ncgc00386242-04

43. Ac-35857

44. As-72195

45. Hy-16141

46. Sw220134-1

47. D03497

48. 968c516

49. A924615

50. Q1091921

51. Cyclo(l-arginylglycyl-l-.alpha.-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

52. [(2s,5r,8s,11s)-5-benzyl-11-(3-guanidino-propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-acetic Acid

53. 2-[(2s,5r,8s,11s)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic Acid

54. 2-[(2s,5r,8s,11s)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic Acid

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₀N₈O₇
Molecular Weight	588.7 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	238
Heavy Atom Count	42
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1